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| SMILES: | O=C(N(CC(=O)NC1CCCC1)C1CCCCC1)CCCC(=O)Nc1ncccc1 |
| InChI: | InChI=1/C23H34N4O3/c28-21(26-20-13-6-7-16-24-20)14-8-15-23(30)27(19-11-2-1-3-12-19)17-22(29)25-18-9-4-5-10-18/h6-7,13,16,18-19H,1-5,8-12,14-15,17H2,(H,25,29)(H,24,26,28) |
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Potential Energy Epot(MMFF94)=71.3193 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 414.55 g/mol | logS: -3.27191 | SlogP: 3.4105 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0558031 | Sterimol/B1: 3.72585 | Sterimol/B2: 4.08589 | Sterimol/B3: 5.64736 | |||
| Sterimol/B4: 8.95414 | Sterimol/L: 19.6407 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 756.424 | Positive charged surface: 578.738 | Negative charged surface: 177.686 | Volume: 419.25 | |||
| Hydrophobic surface: 653.973 | Hydrophilic surface: 102.451 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.